Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:12:47 UTC |
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Updated at | 2022-09-04 00:12:47 UTC |
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NP-MRD ID | NP0184947 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,3s,4r,6s,8s,11z)-3-(acetyloxy)-11-{[(1s)-3,3-dimethylcyclohexyl]methylidene}-10-oxo-5,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-4-yl acetate |
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Description | (1R,2S,3S,4R,6S,8S,11Z)-3-(acetyloxy)-11-{[(1S)-3,3-dimethylcyclohexyl]methylidene}-10-oxo-5,7,9-trioxatricyclo[6.3.0.0²,⁶]Undecan-4-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on (1R,2S,3S,4R,6S,8S,11Z)-3-(acetyloxy)-11-{[(1S)-3,3-dimethylcyclohexyl]methylidene}-10-oxo-5,7,9-trioxatricyclo[6.3.0.0²,⁶]Undecan-4-yl acetate. |
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Structure | CC(=O)O[C@H]1O[C@@H]2O[C@H]3OC(=O)\C(=C/[C@H]4CCCC(C)(C)C4)[C@H]3[C@H]2[C@@H]1OC(C)=O InChI=1S/C21H28O8/c1-10(22)25-16-15-14-13(8-12-6-5-7-21(3,4)9-12)17(24)27-18(14)28-19(15)29-20(16)26-11(2)23/h8,12,14-16,18-20H,5-7,9H2,1-4H3/b13-8-/t12-,14+,15+,16+,18-,19+,20+/m1/s1 |
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Synonyms | Value | Source |
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(1R,2S,3S,4R,6S,8S,11Z)-3-(Acetyloxy)-11-{[(1S)-3,3-dimethylcyclohexyl]methylidene}-10-oxo-5,7,9-trioxatricyclo[6.3.0.0,]undecan-4-yl acetic acid | Generator |
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Chemical Formula | C21H28O8 |
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Average Mass | 408.4470 Da |
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Monoisotopic Mass | 408.17842 Da |
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IUPAC Name | (1R,2S,3S,4R,6S,8S,11Z)-3-(acetyloxy)-11-{[(1S)-3,3-dimethylcyclohexyl]methylidene}-10-oxo-5,7,9-trioxatricyclo[6.3.0.0^{2,6}]undecan-4-yl acetate |
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Traditional Name | (1R,2S,3S,4R,6S,8S,11Z)-3-(acetyloxy)-11-{[(1S)-3,3-dimethylcyclohexyl]methylidene}-10-oxo-5,7,9-trioxatricyclo[6.3.0.0^{2,6}]undecan-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1O[C@@H]2O[C@H]3OC(=O)\C(=C/[C@H]4CCCC(C)(C)C4)[C@H]3[C@H]2[C@@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C21H28O8/c1-10(22)25-16-15-14-13(8-12-6-5-7-21(3,4)9-12)17(24)27-18(14)28-19(15)29-20(16)26-11(2)23/h8,12,14-16,18-20H,5-7,9H2,1-4H3/b13-8-/t12-,14+,15+,16+,18-,19+,20+/m1/s1 |
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InChI Key | GOSUIVNRFQNSRC-YTXYHGIOSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Furofuran
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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